2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid

C15H21NO3S — CID 102741142

IUPAC2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(OCCN(C)C2CC2)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-20-13-6-4-5-12(14(13)15(17)18)19-10-9-16(2)11-7-8-11/h4-6,11H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyVVFXNJDTSXUCQH-UHFFFAOYSA-N
MW295.40 g/mol
LogP2.97
Rot. Bonds8

About 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid

2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid (PubChem CID 102741142) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid.

Molecular Properties

Compound Name2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
PubChem CID102741142
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid
SMILESCCSc1cccc(OCCN(C)C2CC2)c1C(=O)O
InChIInChI=1S/C15H21NO3S/c1-3-20-13-6-4-5-12(14(13)15(17)18)19-10-9-16(2)11-7-8-11/h4-6,11H,3,7-10H2,1-2H3,(H,17,18)
InChIKeyVVFXNJDTSXUCQH-UHFFFAOYSA-N
XLogP2.97
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-bromo-6-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741107
2-ethylsulfanyl-6-(oxolan-3-ylmethoxy)benzoic acid
CID 113386253
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-propoxyaniline
CID 102739820
4-chloro-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoic acid
CID 102741133
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
2-amino-5-[2-[cyclopropyl(methyl)amino]ethoxy]-4-fluorobenzoic acid
CID 102740359
1-[2-[2-[cycloheptyl(methyl)amino]ethoxy]phenyl]ethanone
CID 43233074
ethyl 3-amino-2-[2-[cyclopropyl(methyl)amino]ethoxy]benzoate
CID 102740371
2-ethylsulfanyl-6-[3-(2-methoxyethoxy)propoxy]benzenecarbothioamide
CID 103402530
2-ethylsulfanyl-6-(3-methoxypyrrolidin-1-yl)benzoic acid
CID 103540183
2-[2-[(1,1-dioxothiolan-3-yl)-methylamino]ethoxy]benzoic acid
CID 20993517
3-[2-[cyclohexyl(methyl)amino]ethoxy]benzoic acid
CID 22680674

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid?
The IUPAC name of 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid (CID 102741142) is 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid.
What is the SMILES notation for 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid?
The canonical SMILES for 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid is CCSc1cccc(OCCN(C)C2CC2)c1C(=O)O.
What is the InChIKey of 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid?
The InChIKey is VVFXNJDTSXUCQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-3-20-13-6-4-5-12(14(13)15(17)18)19-10-9-16(2)11-7-8-11/h4-6,11H,3,7-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid?
2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid has a molecular weight of 295.40 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclopropyl(methyl)amino]ethoxy]-6-ethylsulfanylbenzoic acid is sourced from PubChem (CID 102741142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).